Libraries

Below is a list of libraries installed:

BLAS

BLAS (Basic Linear Algebra Subprograms) specifies a set a low-level routines for performing common linear alegbra operations.

More information can be found at http://www.netlib.org/blas/

Boost

Boost is a set of C++ libraries for tasks such as linear alegbra and image processing to name two.

More information can be found at http://www.boost.org/

CUDA

CUDA is a API model created by Nvidia that allows software developers to use CUDA-enabled graphics cards for general purpose processing. Applications like Gromacs (computational chemistry) makes good use of GPUs.

More information can be found at https://developer.nvidia.com/cuda-zone

FFTW

FFTW (Fastest Fourier Transform in the West) is a library for computing discrete Fourier transforms. It was developed by Matteo Frigo and Steven G. Johnson at the Massachusetts Institute of Technology.

More information can be found at http://www.fftw.org/

GSL

GSL (GNU Scientific Library) is for numerical computations in applied mathematics. GSL is written in C and wrappers for other languages exist.

More information can be found at https://www.gnu.org/software/gsl/doc/html/

HDF5

HDF5 (Hierarchical Data Format ) consists of a data format specifcation and supporting libraries. HDF5 is developed by the HDF Group.

More information can be found at https://www.hdfgroup.org/solutions/hdf5/

LAPACK

LAPACK is a library for numerical linear alegbra.

More information can be found at http://www.netlib.org/lapack/

MVAPICH2

MVAPICH2, or just MVAPICH, is a BSD licensed version of the MPI standard developed by Ohio State University.

More information can be found at http://mvapich.cse.ohio-state.edu/

OpenBLAS

OpenBLAS is an optimized BLAS library. It is based on GotoBLAS2.

More information can be found at https://www.openblas.net/

OpenMPI

OpenMPI is a Message Passing Interface library. More information can be found at https://www.open-mpi.org/.

It should be noted that as of version 4, OpenMPI uses UCX to establish the best network connection to use.

ScaLAPACK

ScaLAPACK is library of linear alegbra routines and is provides by the Univ. of Tennessee; Univ. of California, Berkeley; Univ. of Colorado Denver; and NAG Ltd.

More information can be found at http://www.netlib.org/scalapack/

UCX

UCX (Unified Communication X) is a framework for data centric and high-performance applications. OpenMPI version 4 now uses UCX.

More information can be found at https://www.openucx.org/.

XDR

XDR is a library for reading and writing xtc, edr and trr files.

More information can be found at http://www.gromacs.org/Developer_Zone/Programming_Guide/XTC_Library